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Digital quantum simulation of controlled molecular dynamics in first quantization

Max D. Porter, Alicia B Magann, Andrew Baczewski, Stefan Seritan

Published Mar 1, 2024• 0 citations
Publisher
DOI
10.2172/2540419

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Optimally-shaped electromagnetic fields have the capacity to coherently control the dynamics of quantum systems and thus offer a promising means for controlling molecular transformations relevant to chemical, biological, and materials applications.Currently, advances in this area are hindered by the prohibitive cost of the quantum dynamics simulations needed to explore the principles and possibilities of molecular control.However, the emergence of nascent quantum-computing devices suggests that efficient simulations of quantum dynamics may be on the horizon.In this article, we study how quantum computers could be employed to design optimally-shaped fields to control molecular systems.We introduce a hybrid algorithm that utilizes a quantum computer for simulating the field-induced quantum dynamics of a molecular system in polynomial time, in combination with a classical optimization approach for updating the field.Qubit encoding methods relevant for molecular control problems are described, and procedures for simulating the quantum dynamics and obtaining the simulation results are discussed.Numerical illustrations are then presented that explicitly treat paradigmatic vibrational and rotational control problems, and also consider how optimally-shaped fields could be used to elucidate the mechanisms of energy transfer in light-harvesting complexes.Resource estimates, as well as a numerical assessment of the impact of hardware noise and the prospects of near-term hardware implementations, are provided for the latter task.
Multidimensional optical spectroscopies are powerful techniques to investigate energy transfer pathways in natural and artificial systems. Because of the high information content of the spectra, numerical simulations of the optical response are of primary importance to assist the interpretation of spectral features. However, the increasing complexity of the investigated systems and their quantum dynamics call for the development of novel simulation strategies. In this work, we consider using digital quantum computers. By combining quantum dynamical simulation and nonlinear response theory, we present a quantum algorithm for computing the optical response of molecular systems. The quantum advantage stems from the efficient quantum simulation of the dynamics governed by the molecular Hamiltonian, and it is demonstrated by explicitly considering exciton-vibrational coupling. The protocol is tested on a near-term quantum device, providing the digital quantum simulation of the linear and nonlinear response of simple molecular models.
Abstract Simulating charge and energy transfer in extended molecular networks requires an effective model to include the environment because it significantly affects the quantum dynamics. A prototypical effect known as environment-assisted quantum transport (ENAQT) consists in the enhancement of the transfer efficiency by the interaction with an environment. A simple description of this phenomenon is obtained by a quantum master equation describing a quantum walk over the molecular network in the presence of inter-site decoherence. We consider the problem of simulating the dynamics underlying ENAQT in a digital quantum computer. Two different quantum algorithms are introduced, the first one based on stochastic Hamiltonians and the second one based on a collision scheme. We test both algorithms by simulating ENAQT in a small molecular network on a quantum computer emulator and provide a comparative analysis of the two approaches. Both algorithms can be implemented in a memory efficient encoding with the number of required qubits scaling logarithmically with the size of the simulated system while the number of gates increases quadratically. We discuss the algorithmic quantum trajectories generated by the two simulation strategies showing that they realize distinct unravellings of the site-dephasing master equation. In our approach, the non-unitary dynamics of the open system is obtained through effective representations of the environment, paving the way to digital quantum simulations of quantum transport influenced by structured environments.